Chemical Diversity Overview

Explore the chemical space of drug molecules using UMAP dimensionality reduction

Interactive UMAP Projection


About this visualization

This UMAP (Uniform Manifold Approximation and Projection) plot visualizes the chemical diversity of pesticide molecules in our database. Each point represents a molecule, positioned based on its molecular fingerprint. Colors represent different chemical superclasses

  • Colors indicate chemical superclass
  • Click on points to select individual pesticides
  • Box select (drag) or lasso select (toolbar) for multiple pesticides
  • Hover over points to see pesticide details and superclass
  • Zoom and pan to explore regions of interest

Selected Pesticides


Download selected metadata as CSV

Molecule Information

Detailed information for the selected molecule

Please type a molecule name in the search bar.

Molecular Structure


Chemical Identifiers

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Experimental Metadata

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Biotransformation Plots

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Hit Reports

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Mass Shifts

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Substructure Search Results

Molecules containing the specified SMARTS pattern

Matching Molecules

Chemical Classification Results

Molecules belonging to the selected chemical classification

Matching Molecules

Functional Group Results

Molecules containing the selected functional group

Matching Molecules

Pesticide Classification Results

Molecules belonging to the selected pesticide class

Matching Molecules

Enter a SMARTS pattern and click 'Search Substructures' to find matching molecules.
Select a chemical classification and click 'Search by Classification' to find matching molecules.
Select a functional group and click 'Search Functional Groups' to find matching molecules.
Select a pesticide class and click 'Search by Pesticide Class' to find matching molecules.

Inoculum Shift Analysis

Shift metabolite profiles for the selected inoculum

Please select an inoculum to view its shift plot.

Inoculum Centric Biotransformation Plots

Inoculum mass shift counts

Mass Shift Analysis

Mass shift plots for the selected pesticide molecule

Please select a mass shift value to view its plot.

Mass Shift Plot